# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N5 O5 S'
_chemical_formula_weight         441.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.415(7)
_cell_length_b                   14.394(10)
_cell_length_c                   15.100(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.725(13)
_cell_angle_gamma                90.00
_cell_volume                     2028(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5486
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16563
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3563
_reflns_number_gt                1712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3563
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.08458(11) 0.83311(7) 0.01837(7) 0.0400(3) Uani 1 1 d . . .
O1 O 0.3591(3) 0.80082(18) 0.05644(18) 0.0452(8) Uani 1 1 d . . .
O2 O 0.0187(3) 0.64352(18) 0.26150(17) 0.0399(7) Uani 1 1 d . . .
O3 O 0.4649(3) 0.67475(19) 0.30858(19) 0.0520(8) Uani 1 1 d . . .
O4 O 0.4442(3) 0.55652(19) 0.40284(16) 0.0457(8) Uani 1 1 d . . .
N1 N 0.4763(3) 0.6600(2) 0.0815(2) 0.0372(9) Uani 1 1 d . . .
N2 N 0.1004(3) 0.7888(2) 0.1632(2) 0.0329(8) Uani 1 1 d D . .
H2 H 0.093(4) 0.8430(13) 0.1920(19) 0.039 Uiso 1 1 d D . .
N3 N 0.2411(3) 0.6160(2) 0.3319(2) 0.0324(8) Uani 1 1 d . . .
N5 N -0.0950(3) 0.5507(2) 0.0694(2) 0.0451(10) Uani 1 1 d . . .
N6 N 0.1503(4) 0.6811(2) -0.1144(2) 0.0458(10) Uani 1 1 d . . .
C1 C 0.3650(4) 0.7207(3) 0.0803(3) 0.0368(11) Uani 1 1 d . . .
C2 C 0.2410(4) 0.6663(2) 0.1182(2) 0.0298(9) Uani 1 1 d . . .
C3 C 0.3014(4) 0.5703(3) 0.1328(2) 0.0299(9) Uani 1 1 d . . .
C4 C 0.2459(4) 0.4897(3) 0.1635(2) 0.0327(10) Uani 1 1 d . . .
H4 H 0.1498 0.4886 0.1764 0.039 Uiso 1 1 calc R . .
C5 C 0.3303(4) 0.4094(3) 0.1759(2) 0.0383(10) Uani 1 1 d . . .
C6 C 0.4716(4) 0.4132(3) 0.1558(2) 0.0415(11) Uani 1 1 d . . .
H6 H 0.5300 0.3593 0.1648 0.050 Uiso 1 1 calc R . .
C7 C 0.5288(4) 0.4933(3) 0.1230(2) 0.0423(11) Uani 1 1 d . . .
H7 H 0.6240 0.4943 0.1088 0.051 Uiso 1 1 calc R . .
C8 C 0.4430(4) 0.5709(3) 0.1118(2) 0.0351(10) Uani 1 1 d . . .
C9 C 0.6162(4) 0.6882(3) 0.0577(3) 0.0481(12) Uani 1 1 d . . .
H9A H 0.6089 0.7509 0.0322 0.072 Uiso 1 1 calc R . .
H9B H 0.6455 0.6447 0.0136 0.072 Uiso 1 1 calc R . .
H9C H 0.6874 0.6879 0.1113 0.072 Uiso 1 1 calc R . .
C10 C 0.2686(4) 0.3209(3) 0.2099(3) 0.0483(12) Uani 1 1 d . . .
H10A H 0.2311 0.3337 0.2661 0.073 Uiso 1 1 d R . .
H10B H 0.3441 0.2737 0.2200 0.073 Uiso 1 1 d R . .
H10C H 0.1910 0.2981 0.1654 0.073 Uiso 1 1 d R . .
C11 C 0.2069(4) 0.7222(2) 0.2010(2) 0.0338(10) Uani 1 1 d . . .
H11 H 0.2947 0.7549 0.2302 0.041 Uiso 1 1 calc R . .
C12 C 0.1462(4) 0.6592(3) 0.2677(3) 0.0327(10) Uani 1 1 d . . .
C13 C 0.1919(4) 0.5463(3) 0.3906(2) 0.0395(11) Uani 1 1 d . . .
H13A H 0.1250 0.5020 0.3566 0.047 Uiso 1 1 calc R . .
H13B H 0.1441 0.5755 0.4381 0.047 Uiso 1 1 calc R . .
C14 C 0.3310(4) 0.4986(3) 0.4295(3) 0.0572(13) Uani 1 1 d . . .
H14A H 0.3386 0.4947 0.4954 0.069 Uiso 1 1 calc R . .
H14B H 0.3360 0.4350 0.4050 0.069 Uiso 1 1 calc R . .
C15 C 0.3906(4) 0.6218(3) 0.3436(3) 0.0404(11) Uani 1 1 d . . .
C16 C 0.0358(4) 0.7732(2) 0.0814(2) 0.0314(10) Uani 1 1 d . . .
C17 C 0.0992(4) 0.6787(3) 0.0525(3) 0.0319(10) Uani 1 1 d . . .
C18 C -0.0100(4) 0.6056(3) 0.0620(2) 0.0340(10) Uani 1 1 d . . .
C19 C 0.1262(4) 0.6807(2) -0.0430(3) 0.0324(10) Uani 1 1 d . . .
O5 O 0.8585(3) 0.46801(17) 0.27008(17) 0.0508(8) Uani 1 1 d . . .
H5 H 0.9423 0.4890 0.2807 0.076 Uiso 1 1 d R . .
C20 C 0.7718(4) 0.5088(3) 0.3308(3) 0.0612(14) Uani 1 1 d . . .
H20A H 0.8322 0.5245 0.3868 0.092 Uiso 1 1 calc R . .
H20B H 0.6978 0.4644 0.3429 0.092 Uiso 1 1 calc R . .
H20C H 0.7262 0.5653 0.3042 0.092 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0339(6) 0.0318(6) 0.0543(8) 0.0044(5) 0.0059(5) 0.0077(5)
O1 0.0387(18) 0.0299(17) 0.072(2) 0.0088(15) 0.0252(16) 0.0013(15)
O2 0.0222(15) 0.0429(18) 0.0559(19) 0.0042(14) 0.0101(14) 0.0014(14)
O3 0.0312(17) 0.046(2) 0.079(2) 0.0111(17) 0.0103(16) -0.0064(15)
O4 0.0314(17) 0.0465(19) 0.0576(19) 0.0084(15) 0.0010(15) 0.0003(15)
N1 0.0271(19) 0.035(2) 0.053(2) -0.0026(17) 0.0171(17) -0.0015(17)
N2 0.032(2) 0.0231(19) 0.044(2) -0.0006(16) 0.0092(17) 0.0055(17)
N3 0.0207(18) 0.033(2) 0.044(2) 0.0025(16) 0.0069(16) 0.0001(16)
N5 0.027(2) 0.034(2) 0.075(3) 0.0032(19) 0.0101(19) 0.0012(18)
N6 0.052(2) 0.040(2) 0.049(2) 0.0005(18) 0.020(2) 0.0035(19)
C1 0.024(2) 0.036(3) 0.053(3) -0.002(2) 0.012(2) 0.000(2)
C2 0.024(2) 0.028(2) 0.039(2) 0.0040(19) 0.0101(19) 0.0040(19)
C3 0.026(2) 0.026(2) 0.039(2) -0.0023(18) 0.0072(19) 0.0029(19)
C4 0.027(2) 0.029(2) 0.042(3) 0.0039(19) 0.0061(19) 0.0064(19)
C5 0.047(3) 0.028(2) 0.039(2) 0.001(2) 0.003(2) 0.004(2)
C6 0.032(2) 0.030(3) 0.062(3) -0.004(2) 0.007(2) 0.012(2)
C7 0.023(2) 0.043(3) 0.062(3) -0.005(2) 0.010(2) 0.004(2)
C8 0.030(2) 0.034(2) 0.040(3) -0.001(2) 0.003(2) 0.005(2)
C9 0.026(2) 0.050(3) 0.072(3) -0.011(2) 0.021(2) -0.006(2)
C10 0.050(3) 0.032(3) 0.064(3) 0.007(2) 0.010(2) 0.008(2)
C11 0.029(2) 0.026(2) 0.047(3) 0.002(2) 0.006(2) 0.0002(19)
C12 0.029(2) 0.031(2) 0.039(3) -0.0035(19) 0.009(2) 0.000(2)
C13 0.034(3) 0.044(3) 0.040(3) 0.010(2) 0.005(2) 0.005(2)
C14 0.039(3) 0.068(3) 0.065(3) 0.021(3) 0.010(2) -0.012(3)
C15 0.036(3) 0.034(3) 0.050(3) 0.002(2) 0.004(2) 0.005(2)
C16 0.029(2) 0.027(2) 0.041(3) -0.001(2) 0.012(2) -0.0029(19)
C17 0.030(2) 0.026(2) 0.041(3) 0.0002(18) 0.011(2) -0.0003(19)
C18 0.031(2) 0.032(2) 0.039(2) 0.000(2) 0.006(2) 0.008(2)
C19 0.030(2) 0.023(2) 0.045(3) 0.0008(19) 0.007(2) 0.0014(19)
O5 0.0469(19) 0.0413(19) 0.063(2) 0.0025(15) 0.0039(16) -0.0088(16)
C20 0.050(3) 0.063(3) 0.069(3) -0.018(3) 0.005(3) 0.005(3)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C16 1.627(4) . ?
O1 C1 1.207(4) . ?
O2 C12 1.212(4) . ?
O3 C15 1.204(4) . ?
O4 C15 1.348(4) . ?
O4 C14 1.452(4) . ?
N1 C1 1.362(4) . ?
N1 C8 1.411(4) . ?
N1 C9 1.468(4) . ?
N2 C16 1.320(5) . ?
N2 C11 1.447(4) . ?
N2 H2 0.900(10) . ?
N3 C12 1.376(4) . ?
N3 C15 1.397(5) . ?
N3 C13 1.454(4) . ?
N5 C18 1.141(4) . ?
N6 C19 1.132(4) . ?
C1 C2 1.576(5) . ?
C2 C3 1.499(5) . ?
C2 C11 1.557(5) . ?
C2 C17 1.563(5) . ?
C3 C4 1.378(5) . ?
C3 C8 1.411(5) . ?
C4 C5 1.401(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 C10 1.517(5) . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.523(5) . ?
C11 H11 1.0000 . ?
C13 C14 1.525(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.570(5) . ?
C17 C18 1.492(5) . ?
C17 C19 1.497(5) . ?
O5 C20 1.433(4) . ?
O5 H5 0.8400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O4 C14 111.2(3) . . ?
C1 N1 C8 112.5(3) . . ?
C1 N1 C9 122.3(3) . . ?
C8 N1 C9 125.2(3) . . ?
C16 N2 C11 117.6(3) . . ?
C16 N2 H2 123(2) . . ?
C11 N2 H2 118(2) . . ?
C12 N3 C15 127.6(3) . . ?
C12 N3 C13 120.7(3) . . ?
C15 N3 C13 111.3(3) . . ?
O1 C1 N1 128.3(3) . . ?
O1 C1 C2 125.2(3) . . ?
N1 C1 C2 106.4(3) . . ?
C3 C2 C11 118.3(3) . . ?
C3 C2 C17 118.3(3) . . ?
C11 C2 C17 101.5(3) . . ?
C3 C2 C1 103.1(3) . . ?
C11 C2 C1 106.1(3) . . ?
C17 C2 C1 108.9(3) . . ?
C4 C3 C8 119.6(4) . . ?
C4 C3 C2 132.2(3) . . ?
C8 C3 C2 108.2(3) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C10 120.1(4) . . ?
C6 C5 C10 121.5(4) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C3 121.6(4) . . ?
C7 C8 N1 128.8(4) . . ?
C3 C8 N1 109.7(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.7(3) . . ?
N2 C11 C2 103.4(3) . . ?
C12 C11 C2 111.0(3) . . ?
N2 C11 H11 110.5 . . ?
C12 C11 H11 110.5 . . ?
C2 C11 H11 110.5 . . ?
O2 C12 N3 120.9(3) . . ?
O2 C12 C11 121.0(4) . . ?
N3 C12 C11 118.0(3) . . ?
N3 C13 C14 102.6(3) . . ?
N3 C13 H13A 111.3 . . ?
C14 C13 H13A 111.3 . . ?
N3 C13 H13B 111.3 . . ?
C14 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
O4 C14 C13 105.0(3) . . ?
O4 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
O4 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O3 C15 O4 123.0(4) . . ?
O3 C15 N3 128.2(4) . . ?
O4 C15 N3 108.8(3) . . ?
N2 C16 C17 105.3(3) . . ?
N2 C16 S1 130.9(3) . . ?
C17 C16 S1 123.9(3) . . ?
C18 C17 C19 108.3(3) . . ?
C18 C17 C2 113.5(3) . . ?
C19 C17 C2 111.9(3) . . ?
C18 C17 C16 106.9(3) . . ?
C19 C17 C16 111.8(3) . . ?
C2 C17 C16 104.3(3) . . ?
N5 C18 C17 179.0(4) . . ?
N6 C19 C17 178.1(5) . . ?
C20 O5 H5 109.3 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 O1 -178.5(4) . . . . ?
C9 N1 C1 O1 4.4(7) . . . . ?
C8 N1 C1 C2 2.2(4) . . . . ?
C9 N1 C1 C2 -174.9(3) . . . . ?
O1 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C2 C3 -3.3(4) . . . . ?
O1 C1 C2 C11 -57.6(5) . . . . ?
N1 C1 C2 C11 121.7(3) . . . . ?
O1 C1 C2 C17 50.9(5) . . . . ?
N1 C1 C2 C17 -129.7(3) . . . . ?
C11 C2 C3 C4 64.4(6) . . . . ?
C17 C2 C3 C4 -58.8(5) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C11 C2 C3 C8 -113.3(3) . . . . ?
C17 C2 C3 C8 123.5(3) . . . . ?
C1 C2 C3 C8 3.3(4) . . . . ?
C8 C3 C4 C5 1.4(6) . . . . ?
C2 C3 C4 C5 -176.1(4) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 C10 179.9(3) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C10 C5 C6 C7 178.8(4) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C3 0.0(6) . . . . ?
C6 C7 C8 N1 178.8(4) . . . . ?
C4 C3 C8 C7 -1.3(6) . . . . ?
C2 C3 C8 C7 176.8(3) . . . . ?
C4 C3 C8 N1 179.7(3) . . . . ?
C2 C3 C8 N1 -2.2(4) . . . . ?
C1 N1 C8 C7 -179.0(4) . . . . ?
C9 N1 C8 C7 -2.0(6) . . . . ?
C1 N1 C8 C3 0.0(5) . . . . ?
C9 N1 C8 C3 176.9(3) . . . . ?
C16 N2 C11 C12 -103.0(4) . . . . ?
C16 N2 C11 C2 16.0(4) . . . . ?
C3 C2 C11 N2 -156.7(3) . . . . ?
C17 C2 C11 N2 -25.5(3) . . . . ?
C1 C2 C11 N2 88.2(3) . . . . ?
C3 C2 C11 C12 -38.0(5) . . . . ?
C17 C2 C11 C12 93.2(3) . . . . ?
C1 C2 C11 C12 -153.0(3) . . . . ?
C15 N3 C12 O2 175.2(4) . . . . ?
C13 N3 C12 O2 3.6(6) . . . . ?
C15 N3 C12 C11 -0.8(6) . . . . ?
C13 N3 C12 C11 -172.4(3) . . . . ?
N2 C11 C12 O2 26.8(5) . . . . ?
C2 C11 C12 O2 -87.5(4) . . . . ?
N2 C11 C12 N3 -157.2(3) . . . . ?
C2 C11 C12 N3 88.6(4) . . . . ?
C12 N3 C13 C14 164.1(3) . . . . ?
C15 N3 C13 C14 -8.8(4) . . . . ?
C15 O4 C14 C13 -9.4(5) . . . . ?
N3 C13 C14 O4 10.5(4) . . . . ?
C14 O4 C15 O3 -176.0(4) . . . . ?
C14 O4 C15 N3 4.0(4) . . . . ?
C12 N3 C15 O3 11.3(7) . . . . ?
C13 N3 C15 O3 -176.5(4) . . . . ?
C12 N3 C15 O4 -168.8(3) . . . . ?
C13 N3 C15 O4 3.4(4) . . . . ?
C11 N2 C16 C17 1.7(4) . . . . ?
C11 N2 C16 S1 -178.6(3) . . . . ?
C3 C2 C17 C18 42.0(4) . . . . ?
C11 C2 C17 C18 -89.3(3) . . . . ?
C1 C2 C17 C18 159.1(3) . . . . ?
C3 C2 C17 C19 -81.0(4) . . . . ?
C11 C2 C17 C19 147.8(3) . . . . ?
C1 C2 C17 C19 36.1(4) . . . . ?
C3 C2 C17 C16 158.0(3) . . . . ?
C11 C2 C17 C16 26.7(3) . . . . ?
C1 C2 C17 C16 -84.9(3) . . . . ?
N2 C16 C17 C18 101.9(3) . . . . ?
S1 C16 C17 C18 -77.9(4) . . . . ?
N2 C16 C17 C19 -139.7(3) . . . . ?
S1 C16 C17 C19 40.6(4) . . . . ?
N2 C16 C17 C2 -18.6(4) . . . . ?
S1 C16 C17 C2 161.6(2) . . . . ?
C19 C17 C18 N5 -105(24) . . . . ?
C2 C17 C18 N5 130(24) . . . . ?
C16 C17 C18 N5 15(25) . . . . ?
C18 C17 C19 N6 -110(13) . . . . ?
C2 C17 C19 N6 16(13) . . . . ?
C16 C17 C19 N6 133(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O5 0.900(10) 1.924(16) 2.778(4) 158(3) 2_655

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 939641'